PubChemLite - Cenisertib (C24H30FN7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC2=NC=C(C(=N2)N[C@@H]3[C@@H]4C[C@H]([C@@H]3C(=O)N)C=C4)F)N5CCN(CC5)C

InChI

InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1

InChIKey

KSOVGRCOLZZTPF-QMKUDKLTSA-N

Compound name

(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.25685	206.3
[M+Na]+	474.23879	210.8
[M-H]-	450.24229	212.2
[M+NH4]+	469.28339	213.6
[M+K]+	490.21273	203.7
[M+H-H2O]+	434.24683	194.1
[M+HCOO]-	496.24777	219.4
[M+CH3COO]-	510.26342	212.3
[M+Na-2H]-	472.22424	202.1
[M]+	451.24902	200.7
[M]-	451.25012	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.25685

206.3

[M+Na]+

474.23879

210.8

[M-H]-

450.24229

212.2

[M+NH4]+

469.28339

213.6

[M+K]+

490.21273

203.7

[M+H-H2O]+

434.24683

194.1

[M+HCOO]-

496.24777

219.4

[M+CH3COO]-

510.26342

212.3

[M+Na-2H]-

472.22424

202.1

[M]+

451.24902

200.7

[M]-

451.25012

200.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cenisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe